[(1S)-2-(2-cyano-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium

C18H21N4O3+ — CID 7761243

IUPAC[(1S)-2-(2-cyano-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccc([C@@H](CNc2ccc([N+](=O)[O-])cc2C#N)[NH+](C)C)cc1
InChIInChI=1S/C18H20N4O3/c1-21(2)18(13-4-7-16(25-3)8-5-13)12-20-17-9-6-15(22(23)24)10-14(17)11-19/h4-10,18,20H,12H2,1-3H3/p+1/t18-/m1/s1
InChIKeyHQBDSPDUEYMFRF-GOSISDBHSA-O
MW341.39 g/mol
LogP1.77
Rot. Bonds7

About [(1S)-2-(2-cyano-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium

[(1S)-2-(2-cyano-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium (PubChem CID 7761243) has the molecular formula C18H21N4O3+ and a molecular weight of 341.39 g/mol. Its IUPAC name is [(1S)-2-(2-cyano-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-(2-cyano-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
PubChem CID7761243
Molecular FormulaC18H21N4O3+
Molecular Weight341.39 g/mol
Exact Mass341.16
IUPAC Name[(1S)-2-(2-cyano-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccc([C@@H](CNc2ccc([N+](=O)[O-])cc2C#N)[NH+](C)C)cc1
InChIInChI=1S/C18H20N4O3/c1-21(2)18(13-4-7-16(25-3)8-5-13)12-20-17-9-6-15(22(23)24)10-14(17)11-19/h4-10,18,20H,12H2,1-3H3/p+1/t18-/m1/s1
InChIKeyHQBDSPDUEYMFRF-GOSISDBHSA-O
XLogP1.77
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-(2-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 9195002
[(1R)-1-(2-chlorophenyl)-2-(2-cyano-4-nitroanilino)ethyl]-dimethylazanium
CID 9110106
2-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-5-nitrobenzonitrile
CID 9340089
[(1S)-2-(4-formyl-2-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 9181779
4-(2-cyano-4-nitroanilino)-3-methoxybutanoic acid
CID 103153739
2-[[(2R)-2-(dimethylamino)-3-ethylpentyl]amino]-5-nitrobenzonitrile
CID 25490406
2-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-5-nitrobenzonitrile
CID 7922904
2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile
CID 64539801
4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile
CID 16960046
2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile
CID 39772483
2-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5-nitrobenzonitrile
CID 31658265
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
CID 47184868

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2-cyano-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-(2-cyano-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium (CID 7761243) is [(1S)-2-(2-cyano-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-(2-cyano-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-(2-cyano-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium is COc1ccc([C@@H](CNc2ccc([N+](=O)[O-])cc2C#N)[NH+](C)C)cc1.
What is the InChIKey of [(1S)-2-(2-cyano-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
The InChIKey is HQBDSPDUEYMFRF-GOSISDBHSA-O. The full InChI is InChI=1S/C18H20N4O3/c1-21(2)18(13-4-7-16(25-3)8-5-13)12-20-17-9-6-15(22(23)24)10-14(17)11-19/h4-10,18,20H,12H2,1-3H3/p+1/t18-/m1/s1.
What are the key properties of [(1S)-2-(2-cyano-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
[(1S)-2-(2-cyano-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium has a molecular weight of 341.39 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2-cyano-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 7761243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).